ChemSpider 2D Image | 2,5-Bis(4-isopropylbenzylidene)cyclopentanone | C25H28O

2,5-Bis(4-isopropylbenzylidene)cyclopentanone

  • Molecular FormulaC25H28O
  • Average mass344.489 Da
  • Monoisotopic mass344.214020 Da
  • ChemSpider ID2085080

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,5-Bis(4-isopropylbenzyliden)cyclopentanon [German] [ACD/IUPAC Name]
2,5-Bis(4-isopropylbenzylidene)cyclopentanone [ACD/IUPAC Name]
2,5-Bis(4-isopropylbenzylidène)cyclopentanone [French] [ACD/IUPAC Name]
Cyclopentanone, 2,5-bis[[4-(1-methylethyl)phenyl]methylene]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 513.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 222.3±25.1 °C
Index of Refraction: 1.621
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 110450.23
ACD/KOC (pH 5.5): 141735.08
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 110450.23
ACD/KOC (pH 7.4): 141735.08
Polar Surface Area: 17 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 320.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    Subcooled liquid VP: 4.7E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001162
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0003871 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.851E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6997
   Biowin2 (Non-Linear Model)     :   0.2347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2657  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1914  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0953
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1873
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.27E-005 Pa (4.7E-007 mm Hg)
  Log Koa (Koawin est  ): 13.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0479 
       Octanol/air (Koa) model:  4.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.634 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5478 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.725E+005
      Log Koc:  5.988 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.556 (BCF = 3594)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9619  hours   (400.8 days)
    Half-Life from Model Lake : 1.051E+005  hours   (4379 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0115          0.777        1000       
   Water     1.92            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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